Dependence of the shielding tensor with a proposed local gauge

A theoretical procedure for evaluating nuclear magnetic shielding and magnetic susceptibility tensors in molecules within a 'local gauge' transformation is presented. The main features of our formulation are centred on the fact that, even though the expressions resulting from the use of th...

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Autores principales: Ferraro, M.B., Caputo, M.C., Oses, E.A., Zitto, M.E.
Formato: JOUR
Materias:
Gauge transformation
Nuclear magnetic shielding
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v433_n1-3_p27_Ferraro
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_01661280_v433_n1-3_p27_Ferraro2023-10-03T15:03:25Z Dependence of the shielding tensor with a proposed local gauge Ferraro, M.B. Caputo, M.C. Oses, E.A. Zitto, M.E. Gauge transformation Nuclear magnetic shielding A theoretical procedure for evaluating nuclear magnetic shielding and magnetic susceptibility tensors in molecules within a 'local gauge' transformation is presented. The main features of our formulation are centred on the fact that, even though the expressions resulting from the use of the Coulomb 'gauge' for the magnetic susceptibility tensor remain unchanged, it provides alternative expressions for the nuclear magnetic shielding tensor. This new result may be considered as an advantage because it allows a dependence of the nuclear magnetic shielding tensor on the electric field and gradient field exerted by the electrons on the position of the nuclei to be shown in an explicit manner. Sum rules for charge and current conservation and 'gauge' invariance are also derived. Finally we mention that all these results are only valid for external uniform and time independent magnetic fields. © 1998 Elsevier Science B.V. All rights reserved. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Zitto, M.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v433_n1-3_p27_Ferraro
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Gauge transformation
Nuclear magnetic shielding
spellingShingle Gauge transformation
Nuclear magnetic shielding
Ferraro, M.B.
Caputo, M.C.
Oses, E.A.
Zitto, M.E.
Dependence of the shielding tensor with a proposed local gauge
topic_facet Gauge transformation
Nuclear magnetic shielding
description A theoretical procedure for evaluating nuclear magnetic shielding and magnetic susceptibility tensors in molecules within a 'local gauge' transformation is presented. The main features of our formulation are centred on the fact that, even though the expressions resulting from the use of the Coulomb 'gauge' for the magnetic susceptibility tensor remain unchanged, it provides alternative expressions for the nuclear magnetic shielding tensor. This new result may be considered as an advantage because it allows a dependence of the nuclear magnetic shielding tensor on the electric field and gradient field exerted by the electrons on the position of the nuclei to be shown in an explicit manner. Sum rules for charge and current conservation and 'gauge' invariance are also derived. Finally we mention that all these results are only valid for external uniform and time independent magnetic fields. © 1998 Elsevier Science B.V. All rights reserved.
format JOUR
author Ferraro, M.B.
Caputo, M.C.
Oses, E.A.
Zitto, M.E.
author_facet Ferraro, M.B.
Caputo, M.C.
Oses, E.A.
Zitto, M.E.
author_sort Ferraro, M.B.
title Dependence of the shielding tensor with a proposed local gauge
title_short Dependence of the shielding tensor with a proposed local gauge
title_full Dependence of the shielding tensor with a proposed local gauge
title_fullStr Dependence of the shielding tensor with a proposed local gauge
title_full_unstemmed Dependence of the shielding tensor with a proposed local gauge
title_sort dependence of the shielding tensor with a proposed local gauge
url http://hdl.handle.net/20.500.12110/paper_01661280_v433_n1-3_p27_Ferraro
work_keys_str_mv AT ferraromb dependenceoftheshieldingtensorwithaproposedlocalgauge
AT caputomc dependenceoftheshieldingtensorwithaproposedlocalgauge
AT osesea dependenceoftheshieldingtensorwithaproposedlocalgauge
AT zittome dependenceoftheshieldingtensorwithaproposedlocalgauge
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